3β-Hydroxy-5Alpha-Pregn-16-En-20-One

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Properties Simple | Detailed

Formula C21H32O2
IUPAC Name 1-[(3s,5s,8r,9s,10s,13s,14s)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]ethanone
Molecular Mass 316.478 g·mol−1
Heat of Formation -507.3 ± 16.7 kJ·mol−1
Dipole Moment 2.71 ± 1.08 D
Volume 415.55 Å 3
Surface Area 330.53 Å 2
HOMO Energy -9.89 ± 0.55 eV
LUMO Energy 0.04 ± eV
Point Group Symmetry C1
Synonyms
  • 1-[(3s,5s,8r,9s,10s,13s,14s)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]ethanone
  • 16-pregnolone
  • bb_nc-0056
  • pregn-16-en-20-one, 3-hydroxy-, (3beta,5alpha)-
CAS Number(s)
  • 566-61-0
InChIKey SFXPZLCQRZASKK-CKBUFISISA-N
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